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3-hydroxy-eicosanoic acid
- Family: Plantae - Arecaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCC(CC(=O)O)O |
|---|---|
| InChI | InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23) |
| InChIKey | XXKHCFPQYSMGCI-UHFFFAOYSA-N |
| Formula | C20H40O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 328.54 |
| Rotatable Bonds | 18 |
| TPSA | 57.53 |
| LogP | 6.08 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 328.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sabal palmetto | Arecaceae | Plantae | — |
Showing of synonyms
3-hydroxy-eicosanoic acid
3-hydroxyicosanoic acid
3-hydroxyeicosanoic acid
67882-24-0
3-hydroxyarachidic acid
Beta-hydroxyachidic acid
Beta-hydroxyicosanoic acid
Beta-hydroxyeicosanoic acid
3-hydroxyarachidate
3-hydroxyeicosanoate
B-Hydroxyachidate
B-Hydroxyicosanoate
B-Hydroxyeicosanoate
Beta-Hydroxyachidate
B-Hydroxyachidic acid
Beta-Hydroxyicosanoate
Beta-Hydroxyeicosanoate
B-Hydroxyicosanoic acid
B-Hydroxyeicosanoic acid
SCHEMBL3231126
CHEBI:52347
DTXSID00987246
3-OH-i-20
LMFA01050074
HY-165966
Q27123388
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.57
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.68
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.53
- Plasma Protein Binding
- 33.66
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.61
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.4
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.37
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.89
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 7.08
- Rat (Acute)
- 2.04
- Rat (Chronic Oral)
- 2.57
- Fathead Minnow
- 3.84
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 363.5
- Hydration Free Energy
- -6.86
- Log(D) at pH=7.4
- 3.65
- Log(P)
- 7.62
- Log S
- -4.59
- Log(Vapor Pressure)
- -8.64
- Melting Point
- 101.02
- pKa Acid
- 3.76
- pKa Basic
- 7.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.8849 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 3 | 0.8506 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8501 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.8288 |
| Ornithine transcarbamylase, mitochondrial | P00480 | OTC_HUMAN | Homo sapiens | 3 | 0.8068 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 3 | 0.8046 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7870 |
| N-acetylornithine carbamoyltransferase | Q8P8J2 | AOTC_XANCP | Xanthomonas campestris pv. campestris | 3 | 0.7844 |
| N-acetylornithine carbamoyltransferase | Q8P8J2 | AOTC_XANCP | Xanthomonas campestris pv. campestris | 3 | 0.7504 |
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 2 | 0.7301 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7242 |
| Raucaffricine-O-beta-D-glucosidase | Q9SPP9 | RG1_RAUSE | Rauvolfia serpentina | 3 | 0.7235 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7157 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7101 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7089 |
| 2-dehydro-3-deoxygluconokinase | Q53W83 | KDGK_THET8 | Thermus thermophilus | 3 | 0.7069 |
| Peptide deformylase | P0A6K3 | DEF_ECOLI | Escherichia coli | 3 | 0.7053 |
| Uricase | Q00511 | URIC_ASPFL | Aspergillus flavus | 3 | 0.7013 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7010 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7004 |